7-{[benzyl(methyl)amino]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 531948
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C19H18N2O3/c1-21(10-13-5-3-2-4-6-13)11-15-7-14-8-17-18(24-12-23-17)9-16(14)20-19(15)22/h2-9H,10-12H2,1H3,(H,20,22)
• InChIKey: NJLXEBDNFGIGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[benzyl(methyl)amino]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 7-{[benzyl(methyl)amino]methyl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 7-{[benzyl(methyl)amino]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0015045663
• LogD (pH = 7.4): 1.7692969
• Log P: 2.7683747
• Molar Refractivity: 93.5173 cm^3
• Polarizability: 35.254654 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -4.86
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4